methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate

C18H16F3NO4 — CID 56765446

IUPACmethyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO4/c1-26-17(25)13-4-2-12(3-5-13)16(24)22-10-15(23)11-6-8-14(9-7-11)18(19,20)21/h2-9,15,23H,10H2,1H3,(H,22,24)
InChIKeyHWFXZBQYQWULMY-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate

methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate (PubChem CID 56765446) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
PubChem CID56765446
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Namemethyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO4/c1-26-17(25)13-4-2-12(3-5-13)16(24)22-10-15(23)11-6-8-14(9-7-11)18(19,20)21/h2-9,15,23H,10H2,1H3,(H,22,24)
InChIKeyHWFXZBQYQWULMY-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate (CID 56765446) is methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The InChIKey is HWFXZBQYQWULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-26-17(25)13-4-2-12(3-5-13)16(24)22-10-15(23)11-6-8-14(9-7-11)18(19,20)21/h2-9,15,23H,10H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate has a molecular weight of 367.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 56765446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).